4'-N-OCTYLOXYBENZOIC ACID 2,4,5-TRICHLOROPHENYL ESTER(79404-93-6) IR2
Product Name4'-N-OCTYLOXYBENZOIC ACID 2,4,5-TRICHLOROPHENYL ESTER
CAS79404-93-6
Molecular FormulaC21H23Cl3O3
Molecular Weight429.76
InChIInChI=1S/C21H23Cl3O3/c1-2-3-4-5-6-7-12-26-16-10-8-15(9-11-16)21(25)27-20-14-18(23)17(22)13-19(20)24/h8-11,13-14H,2-7,12H2,1H3
InChIKey ILQVFGUXJOSAJH-UHFFFAOYSA-N
SmilesC(OC1=CC(Cl)=C(Cl)C=C1Cl)(=O)C1=CC=C(OCCCCCCCC)C=C1
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MassMS-IW-4915 2,4,5-trichlorophenyl p-(octyloxy)benzoate C21H23Cl3O3 (Mass of molecular ion: 428)
Source Temperature: 160 °C Sample Temperature: 140 °C Direct, 75 eV
29.0 2.0 41.0 3.7 43.0 3.7 55.0 2.2 57.0 1.8 65.0 2.6 69.0 1.6 76.0 1.1 92.0 2.0 93.0 4.2 104.0 1.8 120.0 4.5 121.0 47.6 122.0 3.7 233.0 100.0 234.0 16.5 235.0 1.7
400 MHz in CDCl3
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1H NMR 399.65 MHz C21 H23 Cl3 O3 0.039 g : 0.5 ml CDCl3 2,4,5-trichlorophenyl p-(octyloxy)benzoate 
Assign. Shift(ppm)
A 8.137 B 7.578 C 7.430 D 6.978 E 4.042 F 1.819 G 1.470 J 1.35 K 1.30 L 0.893
Hz ppm Int.3259.28 8.156 68 3256.38 8.149 549 3254.39 8.144 158 3249.51 8.131 173 3247.53 8.126 551 3244.78 8.120 64 3028.56 7.579 958 2969.36 7.430 1000 2795.87 6.996 68 2793.12 6.989 540 2791.14 6.984 157 2786.25 6.972 159 2784.27 6.967 503 2781.37 6.960 61 1622.31 4.060 254 1615.75 4.043 544 1609.19 4.027 266 741.58 1.856 51 735.02 1.840 154 728.00 1.822 183 720.06 1.802 172 713.50 1.786 69 596.31 1.493 83 594.64 1.488 76 589.14 1.475 132 581.05 1.454 109 574.04 1.437 54 552.52 1.383 70 550.54 1.378 76 546.72 1.368 104 541.23 1.355 172 536.04 1.342 207 533.75 1.336 224 532.07 1.332 203 528.11 1.322 239 522.16 1.307 274 518.34 1.297 377 517.12 1.294 363 506.13 1.267 61 501.56 1.255 33 501.25 1.255 33 364.07 0.911 215 361.94 0.906 150 360.87 0.903 151 357.21 0.894 703 350.34 0.877 258
in CDCl3
KBr disc
nujol mull
